N-({1-[2-(5-acetylthiophen-3-yl)acetyl]piperidin-3-yl}methyl)furan-2-carboxamide

• ChemBase编号: 391401
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: N1(C(=O)Cc2cc(sc2)C(=O)C)CC(CNC(=O)c2occc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccco1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H22N2O4S/c1-13(22)17-8-15(12-26-17)9-18(23)21-6-2-4-14(11-21)10-20-19(24)16-5-3-7-25-16/h3,5,7-8,12,14H,2,4,6,9-11H2,1H3,(H,20,24)
• InChIKey: JYZBPJJOQCIIMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(5-acetylthiophen-3-yl)acetyl]piperidin-3-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-({1-[2-(5-acetylthiophen-3-yl)acetyl]piperidin-3-yl}methyl)furan-2-carboxamide
• 别名: N-({1-[2-(5-acetyl-3-thienyl)acetyl]-3-piperidinyl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.973802
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1685354
• LogD (pH = 7.4): 1.1685354
• Log P: 1.1685355
• 摩尔折射率: 98.8801 cm^3
• 极化性: 37.31939 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -4.24
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6